N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}cyclohex-3-ene-1-carboxamide

• ChemBase ID: 728680
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: n1c(noc1CN(C(=O)C1CC=CCC1)C)c1ncccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccn1)C)C1CCC=CC1
• InChI: InChI=1S/C16H18N4O2/c1-20(16(21)12-7-3-2-4-8-12)11-14-18-15(19-22-14)13-9-5-6-10-17-13/h2-3,5-6,9-10,12H,4,7-8,11H2,1H3
• InChIKey: NURBSANJKPMBOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}cyclohex-3-ene-1-carboxamide
• IUPAC Traditional name: N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}cyclohex-3-ene-1-carboxamide
• Synonyms: N-methyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-3-cyclohexene-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3912416
• LogD (pH = 7.4): 2.391242
• Log P: 2.391242
• Molar Refractivity: 94.016 cm^3
• Polarizability: 31.647175 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.71
• LOG S: -2.84
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4